A conceptual framework chemistry of Hydrated Cations: Part I. Preliminary Ab Initio and QTAIM calculations on [Li(H20)nr (n=1,2,3).

Document Type : Research Paper




Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species to
investigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculation
has been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By the
aid of fundamental physical theorems implemented in Quantum Theory of Atoms in Molecules (QTAIM), the
structures, the physical nature of chemical bonds and all atomic properties have been determined for cited
species at the mentioned theoretical level. Then these atomic properties have been compared with their
corresponding values in isolated Li+ and H20 ingredients. Fragments of a molecule, Interaction and
Coordination are the three fundamental concepts in this field, which have been fully discussed and redefined
unequivocally in a new context.